3-[5-(acetyloxymethyl)oxolan-2-yl]prop-2-enoic acid

C10H14O5 — CID 175935617

IUPAC3-[5-(acetyloxymethyl)oxolan-2-yl]prop-2-enoic acid
SMILESCC(=O)OCC1CCC(C=CC(=O)O)O1
InChIInChI=1S/C10H14O5/c1-7(11)14-6-9-3-2-8(15-9)4-5-10(12)13/h4-5,8-9H,2-3,6H2,1H3,(H,12,13)
InChIKeyUYSPAXMKUTWHQF-UHFFFAOYSA-N
MW214.22 g/mol
LogP0.74
Rot. Bonds4

About 3-[5-(acetyloxymethyl)oxolan-2-yl]prop-2-enoic acid

3-[5-(acetyloxymethyl)oxolan-2-yl]prop-2-enoic acid (PubChem CID 175935617) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is 3-[5-(acetyloxymethyl)oxolan-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-(acetyloxymethyl)oxolan-2-yl]prop-2-enoic acid
PubChem CID175935617
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name3-[5-(acetyloxymethyl)oxolan-2-yl]prop-2-enoic acid
SMILESCC(=O)OCC1CCC(C=CC(=O)O)O1
InChIInChI=1S/C10H14O5/c1-7(11)14-6-9-3-2-8(15-9)4-5-10(12)13/h4-5,8-9H,2-3,6H2,1H3,(H,12,13)
InChIKeyUYSPAXMKUTWHQF-UHFFFAOYSA-N
XLogP0.74
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5,6-dimethyloxan-2-yl)methyl acetate
CID 164565040
(5-acetyloxy-6-hydroxyoxan-2-yl)methyl acetate
CID 142113480
ethane;(5-propan-2-yloxolan-2-yl)methyl acetate
CID 142391715
[(2S,5S)-5-(2-phenylmethoxyethoxymethyl)oxolan-2-yl]methyl acetate
CID 125485988
(4-hydroxyoxetan-2-yl)methyl acetate
CID 67977653
[(2S)-4-hydroxyoxetan-2-yl]methyl acetate
CID 67977655
(5-formyloxan-2-yl)methyl acetate
CID 123948440
1-[5-(acetyloxymethyl)oxolan-2-yl]ethenyl 2-methylprop-2-enoate
CID 67891878
[(2R,3R,4R,5R)-5-(acetyloxymethyl)-3,4-dimethoxyoxolan-2-yl]methyl acetate
CID 67276829
[5-(methoxymethyl)oxolan-2-yl]methyl 3-oxobutanoate
CID 170416752
cyclopropylmethyl acetate
CID 538333
(5-formylfuran-2-yl)methyl acetate;[5-(hydroxymethyl)oxolan-2-yl]methyl acetate;molecular hydrogen
CID 158130539

Frequently Asked Questions

What is the IUPAC name of 3-[5-(acetyloxymethyl)oxolan-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-(acetyloxymethyl)oxolan-2-yl]prop-2-enoic acid (CID 175935617) is 3-[5-(acetyloxymethyl)oxolan-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-(acetyloxymethyl)oxolan-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-(acetyloxymethyl)oxolan-2-yl]prop-2-enoic acid is CC(=O)OCC1CCC(C=CC(=O)O)O1.
What is the InChIKey of 3-[5-(acetyloxymethyl)oxolan-2-yl]prop-2-enoic acid?
The InChIKey is UYSPAXMKUTWHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5/c1-7(11)14-6-9-3-2-8(15-9)4-5-10(12)13/h4-5,8-9H,2-3,6H2,1H3,(H,12,13).
What are the key properties of 3-[5-(acetyloxymethyl)oxolan-2-yl]prop-2-enoic acid?
3-[5-(acetyloxymethyl)oxolan-2-yl]prop-2-enoic acid has a molecular weight of 214.22 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(acetyloxymethyl)oxolan-2-yl]prop-2-enoic acid is sourced from PubChem (CID 175935617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).